Contents

• 1 Introduction
  • 1.1 What can PWscf do
  • 1.2 People
  • 1.3 Terms of use
  
  
• 2 Compilation
• 3 Using PWscf
  • 3.1 Input data
  • 3.2 Data files
  • 3.3 Electronic structure calculations
  • 3.4 Optimization and dynamics
  • 3.5 Direct interface with CASINO
  • 3.6 Socket interface with i-PI
  
  
• 4 Performances
  • 4.1 Execution time
  • 4.2 Memory requirements
  • 4.3 File space requirements
  • 4.4 Parallelization issues
  • 4.5 Understanding the time report
    • 4.5.1 Serial execution
    • 4.5.2 Parallel execution
  • 4.6 Restarting
    • 4.6.1 Signal trapping (experimental!)
  
  
• 5 Troubleshooting
  • 5.1 Compilation problems with PLUMED
  
  
• About this document ...